ergo
Molecule Member List

This is the complete list of members for Molecule, including all inherited members.

addAtom(ergo_real c, ergo_real x, ergo_real y, ergo_real z)Moleculeinline
atomsMoleculeprivate
clear()Moleculeinline
getAtom(int i) constMoleculeinline
getAtomListPtr() constMoleculeinline
getExtremeInternuclearDistancesQuadratic(ergo_real &minDist, ergo_real &maxDist) constMolecule
getNetCharge() constMoleculeinline
getNoOfAtoms() constMoleculeinline
getNuclearElectricFieldEnergy(const Vector3D &electricField) constMolecule
getNuclearRepulsionEnergyGradientContribQuadratic(ergo_real *resultGradient) constMolecule
getNuclearRepulsionEnergyQuadratic() constMolecule
getNumberOfElectrons() constMolecule
Molecule()Moleculeinline
netChargeMoleculeprivate
noOfAtomsMoleculeprivate
replaceAtom(int i, const Atom &atom)Moleculeinline
setAtomList(const std::vector< Atom > atomList)Moleculeinline
setFromMoleculeFile(const char *fileName, int netCharge, char **basissetFile)Molecule
setNetCharge(ergo_real netCharge_)Moleculeinline